{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.354194 0.520357 ] [ 0 0.885855 0.425806 ] [ 0.5 0.915276 0.576212 ] [ 0.5 0.970642 0.107895 ] [ 0.5 0.614145 0.925806 ] [ 0.5 0.645806 0.479643 ] [ 0 0.470642 0.392105 ] [ 0.5 0.385855 0.074194 ] [ 0 0.188551 0.795011 ] [ 0 0.090551 0.259916 ] [ 0 0.811449 0.204989 ] [ 0.5 0.084724 0.423788 ] [ 0 0.854194 0.979643 ] [ 0 0.529358 0.607895 ] [ 0.5 0.029358 0.892105 ] [ 0 0.415276 0.923788 ] [ 0.5 0.590551 0.240084 ] [ 0 0.584724 0.076212 ] [ 0 0.114145 0.574194 ] [ 0 0.145806 0.020357 ] [ 0.5 0.311449 0.295011 ] [ 0.5 0.409449 0.759916 ] [ 0 0.909449 0.740084 ] [ 0.5 0.688551 0.704989 ] [ 0 0.312794 0.650066 ] [ 0.5 0.187206 0.150066 ] [ 0 0.56801 0.793477 ] [ 0.5 0.93199 0.293477 ] [ 0.5 0.744282 0.086094 ] [ 0 0.687206 0.349934 ] [ 0 0.43199 0.206523 ] [ 0 0.244282 0.413906 ] [ 0.5 0.06801 0.706523 ] [ 0.5 0.812794 0.849934 ] [ 0 0.755718 0.586094 ] [ 0.5 0.255718 0.913906 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.44907094 "source-unit" "angstrom" } "b" { "source-value" 11.74082675 "source-unit" "angstrom" } "c" { "source-value" 14.53339836 "source-unit" "angstrom" } }